General Information of the Compound
Compound ID
CP0526490
Compound Name
6-chloro-3-(3,4-dioxo-2-(phenylamino)cyclobut-1-enylamino)-2-hydroxybenzamide
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Structure
Formula
C17H12ClN3O4
Molecular Weight
357.753
Canonical SMILES
NC(=O)c1c(Cl)ccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O
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InChI
InChI=1S/C17H12ClN3O4/c18-9-6-7-10(14(22)11(9)17(19)25)21-13-12(15(23)16(13)24)20-8-4-2-1-3-5-8/h1-7,20-22H,(H2,19,25)
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InChIKey
DBSOBTRQDVVOIW-UHFFFAOYSA-N
Physicochemical Property
logP
2.2277
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
121.52
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
25

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9841701
SID: 14803292
ChEMBL ID
CHEMBL238743
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01013, C-X-C chemokine receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 14 nM
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